GENERAL INFO

Title: 000223356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.65289612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9849 -1.4874 1.0764 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1955 -156.0477 -159.2334 7.9749 -4.8017 -3.7992

JOB |

Energies

Energy Value Units
SCF Done: -1151.65287358 Eh
Zero-point correction 0.376010 Eh
Thermal correction to Energy 0.399720 Eh
Thermal correction to Enthalpy 0.400664 Eh
Thermal correction to Gibbs Free Energy 0.320016 Eh
Sum of electronic and zero-point Energies -1151.276864 Eh
Sum of electronic and thermal Energies -1151.253154 Eh
Sum of electronic and thermal Enthalpies -1151.252210 Eh
Sum of electronic and thermal Free Energies -1151.332858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9359 1.5850 -0.9758 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7318 -155.8731 -159.7953 -7.6489 4.0768 -3.4054

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